(2,4-difluorophenyl)-[4-[(E)-4-(dimethylamino)but-2-enoxy]-2,5-difluorophenyl]methanone;hydrochloride

C19H18ClF4NO2 — CID 18434262

IUPAC(2,4-difluorophenyl)-[4-[(E)-4-(dimethylamino)but-2-enoxy]-2,5-difluorophenyl]methanone;hydrochloride
SMILESCN(C)C/C=C/COc1cc(F)c(C(=O)c2ccc(F)cc2F)cc1F.Cl
InChIInChI=1S/C19H17F4NO2.ClH/c1-24(2)7-3-4-8-26-18-11-16(22)14(10-17(18)23)19(25)13-6-5-12(20)9-15(13)21;/h3-6,9-11H,7-8H2,1-2H3;1H/b4-3+;
InChIKeyZORNPUIOULQDEA-BJILWQEISA-N
MW403.80 g/mol
LogP4.39
Rot. Bonds7

About (2,4-difluorophenyl)-[4-[(E)-4-(dimethylamino)but-2-enoxy]-2,5-difluorophenyl]methanone;hydrochloride

(2,4-difluorophenyl)-[4-[(E)-4-(dimethylamino)but-2-enoxy]-2,5-difluorophenyl]methanone;hydrochloride (PubChem CID 18434262) has the molecular formula C19H18ClF4NO2 and a molecular weight of 403.80 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[4-[(E)-4-(dimethylamino)but-2-enoxy]-2,5-difluorophenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[4-[(E)-4-(dimethylamino)but-2-enoxy]-2,5-difluorophenyl]methanone;hydrochloride
PubChem CID18434262
Molecular FormulaC19H18ClF4NO2
Molecular Weight403.80 g/mol
Exact Mass403.10
IUPAC Name(2,4-difluorophenyl)-[4-[(E)-4-(dimethylamino)but-2-enoxy]-2,5-difluorophenyl]methanone;hydrochloride
SMILESCN(C)C/C=C/COc1cc(F)c(C(=O)c2ccc(F)cc2F)cc1F.Cl
InChIInChI=1S/C19H17F4NO2.ClH/c1-24(2)7-3-4-8-26-18-11-16(22)14(10-17(18)23)19(25)13-6-5-12(20)9-15(13)21;/h3-6,9-11H,7-8H2,1-2H3;1H/b4-3+;
InChIKeyZORNPUIOULQDEA-BJILWQEISA-N
XLogP4.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[4-[(E)-4-(dimethylamino)but-2-enoxy]-2,5-difluorophenyl]methanone;hydrochloride?
The IUPAC name of (2,4-difluorophenyl)-[4-[(E)-4-(dimethylamino)but-2-enoxy]-2,5-difluorophenyl]methanone;hydrochloride (CID 18434262) is (2,4-difluorophenyl)-[4-[(E)-4-(dimethylamino)but-2-enoxy]-2,5-difluorophenyl]methanone;hydrochloride.
What is the SMILES notation for (2,4-difluorophenyl)-[4-[(E)-4-(dimethylamino)but-2-enoxy]-2,5-difluorophenyl]methanone;hydrochloride?
The canonical SMILES for (2,4-difluorophenyl)-[4-[(E)-4-(dimethylamino)but-2-enoxy]-2,5-difluorophenyl]methanone;hydrochloride is CN(C)C/C=C/COc1cc(F)c(C(=O)c2ccc(F)cc2F)cc1F.Cl.
What is the InChIKey of (2,4-difluorophenyl)-[4-[(E)-4-(dimethylamino)but-2-enoxy]-2,5-difluorophenyl]methanone;hydrochloride?
The InChIKey is ZORNPUIOULQDEA-BJILWQEISA-N. The full InChI is InChI=1S/C19H17F4NO2.ClH/c1-24(2)7-3-4-8-26-18-11-16(22)14(10-17(18)23)19(25)13-6-5-12(20)9-15(13)21;/h3-6,9-11H,7-8H2,1-2H3;1H/b4-3+;.
What are the key properties of (2,4-difluorophenyl)-[4-[(E)-4-(dimethylamino)but-2-enoxy]-2,5-difluorophenyl]methanone;hydrochloride?
(2,4-difluorophenyl)-[4-[(E)-4-(dimethylamino)but-2-enoxy]-2,5-difluorophenyl]methanone;hydrochloride has a molecular weight of 403.80 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[4-[(E)-4-(dimethylamino)but-2-enoxy]-2,5-difluorophenyl]methanone;hydrochloride is sourced from PubChem (CID 18434262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).